N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide

C10H12ClN3O4S — CID 171678631

IUPACN-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
SMILESNC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C10H12ClN3O4S/c11-8-5-7(14(15)16)1-2-9(8)19(17,18)13-6-10(12)3-4-10/h1-2,5,13H,3-4,6,12H2
InChIKeyALTNOJNZEJCKER-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.02
Rot. Bonds5

About N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide

N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide (PubChem CID 171678631) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
PubChem CID171678631
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC NameN-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
SMILESNC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C10H12ClN3O4S/c11-8-5-7(14(15)16)1-2-9(8)19(17,18)13-6-10(12)3-4-10/h1-2,5,13H,3-4,6,12H2
InChIKeyALTNOJNZEJCKER-UHFFFAOYSA-N
XLogP1.02
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
CID 61345066
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(2-amino-1-cyclopropylethyl)-2-chloro-4-nitrobenzenesulfonamide
CID 65188609
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide (CID 171678631) is N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide is NC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide?
The InChIKey is ALTNOJNZEJCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-8-5-7(14(15)16)1-2-9(8)19(17,18)13-6-10(12)3-4-10/h1-2,5,13H,3-4,6,12H2.
What are the key properties of N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide?
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide has a molecular weight of 305.74 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 171678631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).